5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 527768
• 分子式: C15H16Cl2N4O3
• 平均质量: 371.21854
• 单一同位素质量: 370.05994575
• SMILES: c1(nc(on1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4O3/c1-18-15(22)14-19-13(24-20-14)8-21-4-5-23-12(7-21)9-2-3-10(16)11(17)6-9/h2-3,6,12H,4-5,7-8H2,1H3,(H,18,22)
• InChIKey: MYJHNPIWYKJALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2087092
• LogD (pH = 7.4): 2.22576
• Log P: 2.225984
• 摩尔折射率: 91.1467 cm^3
• 极化性: 34.356773 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.82
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4